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[相似性] Molecular Similarity in Computational Toxicology

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发表于 2018-8-5 16:15:48 | 显示全部楼层 |阅读模式
2018-Molecular Similarity in Computational Toxicology

Abstract
The concept of chemical similarity has many applications in several fields of cheminformatics. One common
use of chemical similarity measurements, based on the principle that similar molecules have similar
properties, is in the context of the read-across approach, where estimates of a specific endpoint for a chemical
are obtained starting from experimental data available from highly similar compounds.
This chapter reports an implementation of chemical similarity and the analysis of multiple combinations
of binary fingerprints and similarity metrics in the context of the read-across technique.
This analysis demonstrates that the classical similarity measurements can be improved with a generalizable
model of similarity. The approach presented here has been implemented in two open-source software
tools for computational toxicology (CAESAR and VEGA).



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